9874592 -OEChem-11212214133D 81 86 0 1 0 0 0 0 0999 V2000 0.7953 0.2951 0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 0.5686 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 2.8019 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -0.9800 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -1.2900 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 3.0100 -0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 5.6903 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 6.1808 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -2.5871 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 1.5735 -1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 -4.0343 0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -2.6321 -1.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.0310 1.1451 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1492 3.3171 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5149 2.4662 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 3.3771 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 0.9589 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 2.0475 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -0.3022 0.8767 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8741 -1.3699 -1.1936 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2634 -1.6232 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.3885 -1.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5939 0.8863 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1497 -0.2424 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 4.7093 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 1.9238 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 -0.3587 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 0.7252 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 1.8651 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 4.8285 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 -1.6317 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 0.6214 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 -1.7356 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8808 -1.8593 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 -0.6480 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2996 -2.9338 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -2.0659 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5538 -0.7584 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6230 -3.0395 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2487 -1.9541 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 -1.2173 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 -3.1062 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5369 -1.4090 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6703 -3.2979 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7291 -2.4493 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 -4.9635 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.5886 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 2.9287 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 2.4345 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 4.0625 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 3.7595 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -0.5582 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -0.9262 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -2.2455 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -2.1682 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 -0.0966 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 1.3906 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 3.3024 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 2.1598 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 1.4368 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 2.7648 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6066 -2.4643 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -3.2640 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 4.3095 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 4.4213 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -2.8525 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 -1.4779 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 -2.1151 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 2.8971 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0640 0.0733 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 6.2026 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1752 -3.9654 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2791 -2.0390 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1472 -0.4016 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -3.7727 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 -0.7479 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8199 -4.1072 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7032 -2.5983 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -4.4594 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -5.6427 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 -5.5500 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 58 1 0 0 0 0 4 22 1 0 0 0 0 4 34 1 0 0 0 0 5 24 1 0 0 0 0 5 68 1 0 0 0 0 6 26 1 0 0 0 0 6 69 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 71 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 36 1 0 0 0 0 11 46 1 0 0 0 0 12 20 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 29 1 0 0 0 0 23 57 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 37 41 2 0 0 0 0 37 42 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 43 1 0 0 0 0 41 74 1 0 0 0 0 42 44 2 0 0 0 0 42 75 1 0 0 0 0 43 45 2 0 0 0 0 43 76 1 0 0 0 0 44 45 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 M END > DB17149 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FIGNGSHKNAHTSH-JJMFXPFOSA-N/SDF?record_type=3d > [H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](N)[C@H](OCC2=CC=CC=C2)[C@H](C)O1 > InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1 > FIGNGSHKNAHTSH-JJMFXPFOSA-N > C34H35NO11 > 633.65 > 633.221010951 > 12 > 81 > 1.000778477464465 > 65.59335943787347 > 0 > 5 > 0 > 0 > (8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-(benzyloxy)-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 2.64 > 2.90628773712018 > -3.93 > 1 > 1 > 6 > 1 > 9.990654638650694 > 8.00654742090431 > 9.343582908427331 > 195.07 > 163.95749999999992 > 8 > 0 > 7.41e-02 g/l > berubicin > 0 $$$$